I-TASSER results

Input Sequence in FASTA format

>protein (77 residues)
MEVRASARKHGINDDAMLHAYRNALRYVELEYHGEVQLLVIGPDQTGRLLELVIPADEPP
RIIHANVLRPKFYDYLR

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MEVRASARKHGINDDAMLHAYRNALRYVELEYHGEVQLLVIGPDQTGRLLELVIPADEPPRIIHANVLRPKFYDYLR
Prediction	CCCHHHHHHHCCCHHHHHHHHHHCCEEEHCCCCCCCEEEEEHCCCCCCEEEEEEHCCCCEEEEEEHCCCHHHHHHHC
Conf.Score	97336678879999999999985857887688999879999579999889999967899799998555589999869
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MEVRASARKHGINDDAMLHAYRNALRYVELEYHGEVQLLVIGPDQTGRLLELVIPADEPPRIIHANVLRPKFYDYLR
Prediction	86446203424154710210041313324165554421010223551300000114654420010140264137338
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20                  40                  60

                   |                   |                   |

Sec.Str
Seq

CCCHHHHHHHCCCHHHHHHHHHHCCEEEHCCCCCCCEEEEEHCCCCCCEEEEEEHCCCCEEEEEEHCCCHHHHHHHC
MEVRASARKHGINDDAMLHAYRNALRYVELEYHGEVQLLVIGPDQTGRLLELVIPADEPPRIIHANVLRPKFYDYLR

2gu1A1

0.13

1.00

1.12

MUSTER

DTLSGIFAQLGVPYSILQKILSVDLDHLQLDMIQPGEELELMMDDMGQLSRLIYHMSIVEKAIYTRENDGSFSYDFQ

2gu1A1

0.13

1.00

1.49

dPPAS

DTLSGIFAQLGVPYSILQKILSVDLDHLQLDMIQPGEELELMMDDMGQLSRLIYHMSIVEKAIYTRENDGSFSYDFQ

3u97A

0.09

0.08

0.86

1.33

wdPPAS

TKIQTNIAKHGLDFADLHFEFFLSAKVFPTKAD----RLAIGEFNGLIIIAVIFKPGSEALSVISRSASQ-------

2gu1A1

0.16

1.00

1.12

wMUSTER

VKLSGIFAQLGVPYSILQKILSVDLDHLQLDMIQPGEELELMMDDMGQLSRLIYHMSIVEKAIYTRENDGSFYDFQE

3u97A

0.09

0.08

0.84

1.04

wPPAS

TKIQTNIAKHGLDFADLHFEFFLSAKVFPTKAD----RLAIGEFNGLIIIAVIFKPVGSALSVISRSAQ--------

2gu1A1

0.13

0.12

0.87

1.85

dPPAS2

DTLSGIFAQLGVPYSILQKILSVDLDHLQLDMIQPGEELELMMDDMGQLSRLIYHMSIVEKAIYTR----------E

1wqaA4

0.11

0.10

0.96

1.01

PPAS

TKRHVEGDRHAIVNKVAEMARERGYTVDTTDGIFEDGWVLVRASGTEPIIRIFSEAKSKE---KAQEYLNLGIELLE

1mulA

0.12

0.94

0.95

Env-PPAS

MNIDVIAEKAELSKTQAKAALESTLAAITESLKEGDAVQLVGF---G-TFKVNHRAEAAANVPAFVSG-KALKDAVK

1wqaA4

0.11

0.10

0.96

0.91

MUSTER

TKRHVEGDRHAIVNKVAEMARERGYTVDTTDGIFEDGWVLVRASGTEPIIRIFSEAKSKEK---AQEYLNLGIELLE

4i8oA1

0.07

0.06

0.97

1.06

dPPAS

LNLVRANIET--ESRQFIENKNYSIQSIGPPGSRAGLRVVFTPGVNLATVDIFYNGDGSTTIQYLTGANRSLGQELA

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 5 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=-1.57

Estimated TM-score = 0.52±0.15

Estimated RMSD = 6.6±4.0Å

Download Model 2

C-score=-1.56

Download Model 3

C-score=-2.54

Download Model 4

C-score=-4.04

Download Model 5

C-score=-4.27

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	2gu1A3	0.598	2.83	0.099	0.922
2	4rnyA3	0.574	3.44	0.040	0.974
3	3sluA	0.568	2.98	0.141	0.922
4	5dztA	0.543	3.18	0.074	0.883
5	1m3jA3	0.543	3.06	0.088	0.870
6	4hscX3	0.539	3.06	0.101	0.870
7	4wwuB2	0.528	3.45	0.069	0.831
8	4kzsA	0.528	3.45	0.043	0.883
9	2ebsB	0.527	3.47	0.091	0.831
10	1zxiC	0.526	3.30	0.057	0.896

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.08	4	1ofzA	FUL	Rep, Mult	17,24,50,66,72
2	0.08	4	1lqkA	MN	Rep, Mult	10,51
3	0.06	3	4oa5C	IOD	Rep, Mult	12,13,16
4	0.04	2	3sz5A	MG	Rep, Mult	42,44,51
5	0.04	2	2zu0B	III	Rep, Mult	2,3,6,7,10,11,12,20,24
6	0.04	2	1py2B	ZN	Rep, Mult	19,23
7	0.02	1	1p6bA	ZN	Rep, Mult	10,44
8	0.02	1	1lu1A	ADE	Rep, Mult	40,41,42,51,53,63
9	0.02	1	2ih9B	5AX	Rep, Mult	10,11
10	0.02	1	2qtkB	C8E	Rep, Mult	39,62,63
11	0.02	1	1jb0M	CLA	Rep, Mult	16,20
12	0.02	1	1ugiC	IMD	Rep, Mult	6,25
13	0.02	1	3srgA	CA	Rep, Mult	25,64
14	0.02	1	3b04D	MG	Rep, Mult	64,66

	Download the all possible binding ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.060	3b9jJ	0.508	3.37	0.029	0.883	1.17.1.4,1.17.3.2	7
2	0.060	2vuaA	0.332	4.20	0.030	0.662	3.4.24.69	21,23,26,49
3	0.060	1httA	0.449	3.90	0.090	0.844	6.1.1.21	NA
4	0.060	3btaA	0.481	4.20	0.081	0.909	3.4.24.69	NA
5	0.060	2ebsB	0.527	3.47	0.091	0.831	3.2.1.150	NA
6	0.060	2gepA	0.509	3.77	0.000	0.922	1.8.1.2	NA
7	0.060	3c75J	0.486	3.53	0.046	0.805	1.4.99.3	NA
8	0.060	1zxiC	0.526	3.30	0.057	0.896	1.2.99.2	NA
9	0.060	1p4nA	0.480	4.15	0.042	0.883	2.3.2.10	NA
10	0.060	2zt5A	0.489	4.11	0.100	0.896	6.1.1.14	NA
11	0.060	1vp2A	0.483	3.88	0.114	0.883	3.6.1.15	7,55
12	0.060	1cruB	0.499	3.68	0.075	0.844	1.1.5.2	NA
13	0.060	1c7kA	0.497	3.79	0.090	0.857	3.4.24.77	NA
14	0.060	3dslA	0.501	3.84	0.029	0.909	3.4.24.49	34,39
15	0.060	1jroB	0.501	3.29	0.056	0.896	1.1.1.204	NA
16	0.060	3epsA	0.496	3.84	0.056	0.883	2.7.11.5	30
17	0.060	1ffuC	0.525	3.21	0.085	0.896	1.2.99.2	NA
18	0.060	2vxoB	0.496	3.76	0.127	0.857	6.3.5.2	NA
19	0.060	2aj4A	0.487	2.88	0.042	0.714	2.7.1.6	11,13

(a)	Cscore^EC is the confidence score for the EC number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.07	0.595	2.91	0.12	0.94	2gu1A	GO:0046872
1	0.07	0.541	3.36	0.09	0.88	3sluB	GO:0016020 GO:0016021
2	0.07	0.574	3.44	0.04	0.97	4rnyA	GO:0016020 GO:0016021 GO:0046872
3	0.06	0.363	4.87	0.10	0.86	4wl2A	GO:0016787 GO:0016811
4	0.06	0.341	4.81	0.03	0.77	1jmoA	GO:0004866 GO:0004867 GO:0005576 GO:0005615 GO:0006935 GO:0007596 GO:0007599 GO:0008201 GO:0008218 GO:0010466 GO:0010951 GO:0030414 GO:0070062
5	0.06	0.415	4.00	0.10	0.77	1o7dD	GO:0003824 GO:0004553 GO:0004559 GO:0005764 GO:0005975 GO:0006013 GO:0006517 GO:0007611 GO:0008152 GO:0008270 GO:0015923 GO:0016787 GO:0016798 GO:0030246 GO:0046872
6	0.06	0.385	3.76	0.04	0.70	3ihjA	GO:0003824 GO:0004021 GO:0005739 GO:0005759 GO:0006103 GO:0008483 GO:0008652 GO:0009058 GO:0016740 GO:0030170 GO:0042851 GO:0042853
7	0.06	0.397	4.26	0.06	0.73	1qwyA	GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0009405 GO:0016787 GO:0046872 GO:0071555
8	0.06	0.282	4.37	0.05	0.60	4lxcA	GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0016787 GO:0046872 GO:0071555
9	0.06	0.274	4.13	0.04	0.51	4yorA	GO:0004527 GO:0090305
10	0.06	0.339	4.01	0.06	0.64	3tufB	GO:0016020 GO:0016021 GO:0030435 GO:0042601
11	0.06	0.385	3.96	0.04	0.69	3gm5A	GO:0016829
12	0.06	0.355	3.89	0.06	0.62	4bh5A	GO:0000920 GO:0001896 GO:0005886 GO:0007049 GO:0009273 GO:0016787 GO:0030288 GO:0032153 GO:0042493 GO:0042597 GO:0051301 GO:0051345
13	0.06	0.419	3.77	0.05	0.69	1phnB	GO:0009507 GO:0009535 GO:0009536 GO:0009579 GO:0015979 GO:0016020 GO:0018298 GO:0030089 GO:0055114
14	0.06	0.358	3.93	0.06	0.68	3ezjG	GO:0006810 GO:0008565 GO:0009279 GO:0009306 GO:0015627 GO:0015628 GO:0019867
15	0.06	0.356	3.82	0.05	0.65	3k57A	GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0006261 GO:0006281 GO:0006974 GO:0008296 GO:0008408 GO:0009432 GO:0016740 GO:0016779 GO:0045004 GO:0071897 GO:0090305
16	0.06	0.335	3.54	0.03	0.60	3it5A	GO:0004175 GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0009405 GO:0016787 GO:0046872
17	0.06	0.332	3.90	0.05	0.61	5csnA	GO:0001726 GO:0005102 GO:0005509 GO:0005576 GO:0005615 GO:0005634 GO:0005737 GO:0007409 GO:0007417 GO:0007611 GO:0007613 GO:0008270 GO:0008283 GO:0008284 GO:0008360 GO:0042802 GO:0042803 GO:0043025 GO:0043065 GO:0043123 GO:0043231 GO:0044548 GO:0045087 GO:0046872 GO:0048156 GO:0048168 GO:0048306 GO:0048471 GO:0048708 GO:0050786 GO:0050806 GO:0051384 GO:0051597 GO:0060291 GO:0071456 GO:2001015
18	0.06	0.295	4.73	0.00	0.62	2hsiB	GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0046872	GO:0008201	GO:0004867	GO:0016811
GO-Score	0.13	0.07	0.07	0.07
Biological Processes	GO:0006935	GO:0007596	GO:0010951	GO:0008218
GO-Score	0.07	0.07	0.07	0.07
Cellular Component	GO:0016021	GO:0070062	GO:0005615
GO-Score	0.13	0.07	0.07

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.

I-TASSER results for job id Rv2663

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]